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ASINEX-ZINC04029292

 MMsINC code: MMs00297471
Type: Neutral
Formula: C20H17NO3
SMILES:   OC1(c2c(NC1=O)cccc2)CC(=O)\C=C\C=C\c1ccccc1
InChI:   InChI=1/C20H17NO3/c22-16(11-5-4-10-15-8-2-1-3-9-15)14-20(24)17-12-6-7-13-18(17)21-19(20)23/h1-13,24H,14H2,(H,21,23)/b10-4+,11-5+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=84.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.36 g/mol  logS: -5.12654  SlogP: 3.3666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0279143  Sterimol/B1: 2.93489  Sterimol/B2: 3.27127  Sterimol/B3: 3.98364
  Sterimol/B4: 5.32992  Sterimol/L: 19.6637 
 
 Surface and Volume Properties
  Accessible surface: 596.313  Positive charged surface: 315.623  Negative charged surface: 280.69  Volume: 309.75
  Hydrophobic surface: 483.796  Hydrophilic surface: 112.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.